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NdTlNiSe3

Alexandria ALEX

Alex-ID: agm002297201 · Space group: Cmcm (#63)

Basic Information

Formula
NdTlNiSe3
Alex-ID
agm002297201
Elements
4
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
340.91
ų
Cell a
4.1079
Å
Cell b
7.7647
Å
Cell c
11.0826
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdTlNiSe3
Ni
2.00 · 16.7%
Tl
2.00 · 16.7%
Nd
2.00 · 16.7%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1240
eV/atom
Formation energy
-0.8878
eV/atom
Corrected total energy
-57.4421
eV
Raw total energy
-57.4421
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
8.2546
Total magnetisation
3.2561
μB

Additional Information

Prototype ID

ABCD3_0_spg63

Decomposition

NdTlSe2 Ni3Se4 Ni3Se2

Computed at

2018-11-16 10:05:46

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002297201).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm002297201
data_agm002297201
_cell_length_a     4.10786
_cell_length_b     7.76471
_cell_length_c     11.08261
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.33149
_cell_volume       340.91470
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ni1 Ni 0.47904 0.95808 0.75000 1.00000
  Ni2 Ni 0.52096 0.04192 0.25000 1.00000
  Tl1 Tl 0.24570 0.49181 0.25000 1.00000
  Tl2 Tl 0.75430 0.50818 0.75000 1.00000
  Nd1 Nd 1.00000 1.00000 0.50000 1.00000
  Nd2 Nd 1.00000 1.00000 1.00000 1.00000
  Se1 Se 0.62552 0.25124 0.08597 1.00000
  Se2 Se 0.37448 0.74876 0.91403 1.00000
  Se3 Se 0.37448 0.74876 0.58597 1.00000
  Se4 Se 0.62552 0.25124 0.41403 1.00000
  Se5 Se 0.06774 0.13535 0.75000 1.00000
  Se6 Se 0.93226 0.86465 0.25000 1.00000
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